Information card for entry 1514797

Structure parameters

• Common name: toste70
• Chemical name: toste70
• Formula: C14 H17 Br N2 O4 S
• Calculated formula: C14 H17 Br N2 O4 S
• SMILES: c1(ccc(cc1)N(=O)=O)S(=O)(=O)N1CCC[C@H]1C(=C(C)C)Br
• Title of publication: Gold(i)-catalyzed enantioselective bromocyclization reactions of allenes
• Authors of publication: Miles, Dillon H.; Veguillas, Marcos; Toste, F. Dean
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 9
• Pages of publication: 3427
• a: 7.6678 ± 0.001 Å
• b: 13.5683 ± 0.0018 Å
• c: 14.958 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1556.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0159
• Residual factor for significantly intense reflections: 0.0159
• Weighted residual factors for significantly intense reflections: 0.0411
• Weighted residual factors for all reflections included in the refinement: 0.0411
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No